Browsing by Author Novotny, Jan
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Aug-2022 | 1a | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | ||||
16-Aug-2022 | 3a | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | ||||
16-Aug-2022 | 5a | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | ||||
16-Aug-2022 | 5b | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | ||||
21-Feb-2024 | BH2_NBO | Novotny, Jan | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBE1PBE | DEF2TZVPP | -1441.5904356; Eh | ||||
21-Feb-2024 | BH2_opt_R | Novotny, Jan | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP | -1441.58907063; Eh | ||||
21-Feb-2024 | BH2_opt_U | Novotny, Jan | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP | -1441.59141165; Eh | ||||
21-Feb-2024 | CH3_opt | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -1455.46550587; Eh | ||||
21-Feb-2024 | Cl_opt | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -1875.71195414; Eh | ||||
21-Feb-2024 | CN_opt | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -1508.38508387; Eh | ||||
1-Sep-2023 | Constrained_optimisation_of_PS | Novotny, Jan | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Structure | RM062X | GEN | -646.064414801; Eh | ||||
1-Sep-2023 | Constrained_optimisation_of_RS7 | Novotny, Jan | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Structure | RM06 | GEN | -645.837029895; Eh | ||||
1-Sep-2023 | Constrained_optimisation_of_RS8 | Novotny, Jan | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Structure | RM06 | GEN | -645.837029895; Eh | ||||
1-Sep-2023 | Constrained_optimisation_of_TS(RS35) | Novotny, Jan | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Structure | RM062X | GEN | -645.989574692; Eh | ||||
21-Feb-2024 | DMSO_Cl4_opt | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -2775.80579162; Eh | ||||
1-Sep-2023 | EDA-NOCV | Novotny, Jan | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Structure | RM06 | GEN | -645.837029895; Eh | ||||
21-Feb-2024 | F_coplanar_R | Novotny, Jan | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP | -1515.41996878; Eh | ||||
21-Feb-2024 | F_coplanar_U | Novotny, Jan | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP | -1515.42203637; Eh | ||||
21-Feb-2024 | F_opt | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -1515.42362525; Eh | ||||
21-Feb-2024 | F_perp_R | Novotny, Jan | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP | -1515.41408586; Eh |